N-(2-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)pyridine-3-carboxamide

• ChemBase编号: 545732
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: n1c(c(n(c1)CCNC(=O)c1cnccc1)CCSC)c1ccccc1
• Canonical SMILES: CSCCc1n(CCNC(=O)c2cccnc2)cnc1c1ccccc1
• InChI: InChI=1S/C20H22N4OS/c1-26-13-9-18-19(16-6-3-2-4-7-16)23-15-24(18)12-11-22-20(25)17-8-5-10-21-14-17/h2-8,10,14-15H,9,11-13H2,1H3,(H,22,25)
• InChIKey: XFGWNGQOQZRVLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{5-[2-(methylsulfanyl)ethyl]-4-phenylimidazol-1-yl}ethyl)pyridine-3-carboxamide
• 别名: N-(2-{5-[2-(methylthio)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.825704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0349684
• LogD (pH = 7.4): 2.6003482
• Log P: 2.620882
• 摩尔折射率: 106.8193 cm^3
• 极化性: 41.824814 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.95
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8